Receptor
PDB id Resolution Class Description Source Keywords
1DUG 1.8 Å EC: 2.5.1.18 STRUCTURE OF THE FIBRINOGEN G CHAIN INTEGRIN BINDING AND FAC CROSSLINKING SITES OBTAINED THROUGH CARRIER PROTEIN DRIVEN C RYSTALLIZATION SCHISTOSOMA JAPONICUM, HOMO SAPIENS GAMMA CHAIN INTEGRIN FRAGMENT CARRIER PROTEIN DRIVEN CRYSTALLIZATION TRANSFERASE BLOOD CLOTTING
Ref.: STRUCTURE OF THE FIBRINOGEN GAMMA-CHAIN INTEGRIN BI FACTOR XIIIA CROSS-LINKING SITES OBTAINED THROUGH C PROTEIN DRIVEN CRYSTALLIZATION. PROTEIN SCI. V. 8 2663 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:1239;
B:1587;
Valid;
Valid;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DUG 1.8 Å EC: 2.5.1.18 STRUCTURE OF THE FIBRINOGEN G CHAIN INTEGRIN BINDING AND FAC CROSSLINKING SITES OBTAINED THROUGH CARRIER PROTEIN DRIVEN C RYSTALLIZATION SCHISTOSOMA JAPONICUM, HOMO SAPIENS GAMMA CHAIN INTEGRIN FRAGMENT CARRIER PROTEIN DRIVEN CRYSTALLIZATION TRANSFERASE BLOOD CLOTTING
Ref.: STRUCTURE OF THE FIBRINOGEN GAMMA-CHAIN INTEGRIN BI FACTOR XIIIA CROSS-LINKING SITES OBTAINED THROUGH C PROTEIN DRIVEN CRYSTALLIZATION. PROTEIN SCI. V. 8 2663 1999
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 3D0Z - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3D0Z - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
9 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
13 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (83)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1AQX - GTD C16 H20 N6 O12 S C1=C(C(C(=....
2 13GS Ki = 24 uM SAS C18 H14 N4 O5 S c1ccnc(c1)....
3 17GS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2A2S Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
5 3CSH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1KBN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
9 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
10 19GS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3CSJ - CBL C14 H19 Cl2 N O2 c1cc(ccc1C....
12 3GUS Kd = 0.9 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
13 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 10GS Ki = 0.4 uM VWW C23 H27 N3 O6 S c1ccc(cc1)....
15 3HJO - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
16 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
17 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
18 11GS Ki = 1.5 uM GSH EAA n/a n/a
19 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
20 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
22 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
24 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
26 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
28 3GSS Ki = 1.5 uM GSH EAA n/a n/a
29 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
30 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
32 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
33 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
35 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
36 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
37 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
41 5J41 Ki = 199 uM 3LF GSH n/a n/a
42 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
44 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
45 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
46 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
47 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
49 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
51 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
52 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
53 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
55 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
56 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
57 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
58 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
59 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
60 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
61 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
62 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
63 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
64 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
65 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
66 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
67 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
68 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
69 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
70 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
71 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
72 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
73 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
74 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
75 5AN1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
76 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
77 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
78 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
79 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
80 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
81 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
82 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
83 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DUG; Ligand: GSH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1dug.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DUG; Ligand: GSH; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 1dug.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WCI GSH 0.005895 0.45089 2.96296
2 4TR1 GSH 0.0454 0.40211 4.34783
3 1XDS SAM 0.02031 0.40984 4.70085
4 1QZZ SAM 0.02845 0.40259 4.70085
5 4G19 GSH 0.02409 0.40961 5.12821
6 3N5O GSH 0.009674 0.41527 5.55556
7 2JAC GSH 0.01676 0.4279 7.27273
8 3GWZ SAH 0.02371 0.40325 7.69231
9 3GXO SAH 0.02764 0.40321 7.69231
10 5F06 GSH 0.01071 0.43146 7.87037
11 2WUL GSH 0.02886 0.41297 8.47458
12 4AGS GSH 0.04415 0.40689 10.2564
13 3C8E GSH 0.01939 0.41439 12.3932
14 3L4N GSH 0.03853 0.41065 12.5984
15 5ECP GSH 0.007082 0.43644 13.9013
16 5KQA GSH 0.006349 0.45088 16.6667
17 3RHC GSH 0.02088 0.42044 17.6991
18 1K0D GSH 0.001072 0.46797 18.8034
19 3WD6 GSH 0.0108 0.44302 20.9402
20 3WYW GSH 0.006671 0.45154 23.6111
21 4PNG GSF 0.003446 0.46174 24.0175
22 5F05 GSH 0.01211 0.42872 35.0427
23 2VCX GSH 0.0000006733 0.4588 39.3162
24 2VCX D26 0.0000006733 0.4588 39.3162
25 1PD2 GSH 0.000005391 0.62723 40.1709
26 5H5L GSH 0.00004421 0.55384 41.5842
27 2ON5 GSH 0.000001487 0.64831 42.7184
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